(2S,4R)-N-[[2-[1-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(4-methylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide

C52H67ClN12O5S2 — CID 171525741

About (2S,4R)-N-[[2-[1-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(4-methylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[[2-[1-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(4-methylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 171525741) has the molecular formula C52H67ClN12O5S2 and a molecular weight of 1039.77 g/mol. Its IUPAC name is (2S,4R)-N-[[2-[1-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(4-methylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[[2-[1-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(4-methylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 171525741
• Molecular Formula: C52H67ClN12O5S2
• Molecular Weight: 1039.77 g/mol
• Exact Mass: 1038.45
• IUPAC Name: (2S,4R)-N-[[2-[1-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(4-methylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cnn(C(C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2OC2CCN(C(=O)C3CCN(c4nccc(Sc5cnc(N6CCC(C)(CN)CC6)cn5)c4Cl)CC3)CC2)C(C)C)c1
• InChI: InChI=1S/C52H67ClN12O5S2/c1-32(2)46(65-28-33(3)24-60-65)51(69)64-29-38(66)23-40(64)49(67)58-25-37-7-6-36(47-34(4)59-31-71-47)22-41(37)70-39-11-18-63(19-12-39)50(68)35-9-16-62(17-10-35)48-45(53)42(8-15-55-48)72-44-27-56-43(26-57-44)61-20-13-52(5,30-54)14-21-61/h6-8,15,22,24,26-28,31-32,35,38-40,46,66H,9-14,16-21,23,25,29-30,54H2,1-5H3,(H,58,67)/t38-,40+,46?/m1/s1
• InChIKey: FSNYEFOTLSYOAD-IRBHLICVSA-N
• XLogP: 6.94
• TPSA: 201.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.77
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2-[1-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(4-methylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[[2-[1-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(4-methylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide (CID 171525741) is (2S,4R)-N-[[2-[1-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(4-methylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[[2-[1-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(4-methylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[[2-[1-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(4-methylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1cnn(C(C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2OC2CCN(C(=O)C3CCN(c4nccc(Sc5cnc(N6CCC(C)(CN)CC6)cn5)c4Cl)CC3)CC2)C(C)C)c1.

What is the InChIKey of (2S,4R)-N-[[2-[1-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(4-methylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is FSNYEFOTLSYOAD-IRBHLICVSA-N. The full InChI is InChI=1S/C52H67ClN12O5S2/c1-32(2)46(65-28-33(3)24-60-65)51(69)64-29-38(66)23-40(64)49(67)58-25-37-7-6-36(47-34(4)59-31-71-47)22-41(37)70-39-11-18-63(19-12-39)50(68)35-9-16-62(17-10-35)48-45(53)42(8-15-55-48)72-44-27-56-43(26-57-44)61-20-13-52(5,30-54)14-21-61/h6-8,15,22,24,26-28,31-32,35,38-40,46,66H,9-14,16-21,23,25,29-30,54H2,1-5H3,(H,58,67)/t38-,40+,46?/m1/s1.

What are the key properties of (2S,4R)-N-[[2-[1-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(4-methylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[[2-[1-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(4-methylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1039.77 g/mol, XLogP of 6.94, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[[2-[1-[1-[4-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(4-methylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171525741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).